Monolayers of hard rods on planar substrates. I. Equilibrium

摘要: The equilibrium properties of hard rod monolayers are investigated in a lattice model (where position and orientation restricted to discrete values) as well an off-lattice featuring spherocylinders with continuous positional orientational degrees freedom. Both models treated using density functional theory Monte Carlo simulations. Upon increasing the rods monolayer, there is ordering along monolayer normal (“standing up” transition). transition also persists case external potential which favors flat-lying monolayer. This behavior found both continuum models. For model, we find very good agreement between results from specific DFT used (lattice fundamental measure theory) further illustrated by phase diagrams bulk two three dimensions.